Structure of PDB 3euf Chain D Binding Site BS02

Receptor Information
>3euf Chain D (length=294) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DCPVRLLNPNIAKMKEDILYHFNLTTSRHNFPALFGDVKFVCVGGSPSRM
KAFIRCVGAELGLDCPGRDYPNICAGTDRYAMYKVGPVLSVSHGMGIPSI
SIMLHELIKLLYYARCSNVTIIRIGTSGGIGLEPGTVVITEQAVDTCFKA
EFEQIVLGKRVIRKTDLNKKLVQELLLCSAELSEFTTVVGNTMCTLDFYE
GQGRLDGALCSYTEKDKQAYLEAAYAAGVRNIEMESSVFAAMCSACGLQA
AVVCVTLLNRLEGDQISSPRNVLSEYQQRPQRLVSYFIKKKLSK
Ligand information
Ligand IDBAU
InChIInChI=1S/C14H16N2O4/c17-6-7-20-10-16-9-12(13(18)15-14(16)19)8-11-4-2-1-3-5-11/h1-5,9,17H,6-8,10H2,(H,15,18,19)
InChIKeySPJAGILXQBHHSZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1C(=CN(C(=O)N1)COCCO)Cc2ccccc2
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC2=CN(C(=O)NC2=O)COCCO
CACTVS 3.341OCCOCN1C=C(Cc2ccccc2)C(=O)NC1=O
FormulaC14 H16 N2 O4
Name1-((2-HYDROXYETHOXY)METHYL)-5-BENZYLPYRIMIDINE-2,4(1H,3H)-DIONE
ChEMBLCHEMBL17432
DrugBankDB07437
ZINC
PDB chain3euf Chain D Residue 400 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3euf Implications of the structure of human uridine phosphorylase 1 on the development of novel inhibitors for improving the therapeutic window of fluoropyrimidine chemotherapy.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		T141 S142 G143 F213 Q217 R219 I247 E248 I281
Binding residue
(residue number reindexed from 1)		T126 S127 G128 F198 Q202 R204 I232 E233 I266
Annotation score1
Binding affinityBindingDB: Kd=1200nM
Enzymatic activity
Catalytic site (original residue number in PDB) E121 R275
Catalytic site (residue number reindexed from 1) E106 R260
Enzyme Commision number 2.4.2.3: uridine phosphorylase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004850 uridine phosphorylase activity
GO:0009032 thymidine phosphorylase activity
GO:0016757 glycosyltransferase activity
GO:0016763 pentosyltransferase activity
GO:0042802 identical protein binding
GO:0047847 deoxyuridine phosphorylase activity
Biological Process
GO:0006139 nucleobase-containing compound metabolic process
GO:0006218 uridine catabolic process
GO:0006220 pyrimidine nucleotide metabolic process
GO:0006248 CMP catabolic process
GO:0006249 dCMP catabolic process
GO:0009116 nucleoside metabolic process
GO:0009164 nucleoside catabolic process
GO:0009166 nucleotide catabolic process
GO:0042149 cellular response to glucose starvation
GO:0044206 UMP salvage
GO:0046050 UMP catabolic process
GO:0046074 dTMP catabolic process
GO:0046079 dUMP catabolic process
GO:0046108 uridine metabolic process
Cellular Component
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3euf, PDBe:3euf, PDBj:3euf
PDBsum3euf
PubMed19291308
UniProtQ16831|UPP1_HUMAN Uridine phosphorylase 1 (Gene Name=UPP1)

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